material

ZrS3
ID:

mp-9921
DOI:

10.17188/1316983

Tags: Zirconium sulfide (1/3)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-1.696 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.38 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.095 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 42073 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.004 127.1
GaN (mp-804) <0 0 1> <1 0 -1> 0.010 268.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.010 127.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.011 171.3
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.013 251.9
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.014 251.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.014 185.2
MgF2 (mp-1249) <1 0 0> <1 1 -1> 0.014 190.0
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.018 215.4
BN (mp-984) <1 0 0> <1 1 -1> 0.019 253.4
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.020 107.0
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.021 171.3
PbS (mp-21276) <1 1 0> <0 0 1> 0.021 152.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.023 285.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.024 171.3
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.026 152.3
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.029 127.1
Al (mp-134) <1 1 0> <0 0 1> 0.031 209.4
YVO4 (mp-19133) <1 1 1> <0 1 0> 0.034 251.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.035 107.0
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.037 263.3
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.038 201.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.039 178.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.043 107.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.046 171.3
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.047 127.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.047 95.2
Ni (mp-23) <1 0 0> <0 0 1> 0.049 209.4
InP (mp-20351) <1 1 0> <0 0 1> 0.054 152.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.057 304.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.060 76.1
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.061 107.0
Mg (mp-153) <1 1 1> <1 0 0> 0.063 178.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.063 209.4
TiO2 (mp-390) <1 0 1> <0 1 1> 0.064 161.5
Si (mp-149) <1 1 0> <0 0 1> 0.064 171.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.066 123.5
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.068 246.9
C (mp-48) <1 1 1> <0 0 1> 0.068 304.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.069 171.3
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.071 192.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.073 76.1
LiF (mp-1138) <1 1 1> <1 1 1> 0.073 263.3
CdS (mp-672) <0 0 1> <0 0 1> 0.074 76.1
CdS (mp-672) <1 1 1> <1 0 -1> 0.075 153.7
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.075 308.6
LaF3 (mp-905) <1 1 0> <1 0 0> 0.077 285.4
Mg (mp-153) <1 1 0> <0 0 1> 0.082 57.1
YAlO3 (mp-3792) <1 0 0> <1 1 -1> 0.082 316.7
Mg (mp-153) <1 0 1> <1 0 1> 0.084 296.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
15 4 1 0 -2 0
4 130 18 0 -0 0
1 18 81 0 1 0
0 0 0 26 0 -0
-2 -0 1 0 1 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
77.2 -2.3 -1.4 0 106.7 0
-2.3 8 -1.7 0 -1.6 0
-1.4 -1.7 12.9 0 -11.2 0
0 0 0 38.2 0 2.5
106.7 -1.6 -11.2 0 962.2 0
0 0 0 2.5 0 699.1
Shear Modulus GV
19 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
32.12
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.37 0.00 -0.02
0.00 8.64 0.00
-0.02 0.00 7.08
Dielectric Tensor εij (total)
4.63 0.00 -0.01
0.00 16.21 0.00
-0.01 0.00 8.87
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
6.70
Polycrystalline dielectric constant εpoly
(total)
9.90
Refractive Index n
2.59
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Yb2MnS4 (mp-675252) 0.7177 0.282 3
Rb(ThSe3)2 (mp-9523) 0.7247 0.000 3
BaCaI4 (mp-859135) 0.6397 0.092 3
Rb4Cl2O (mp-38099) 0.7248 0.046 3
K(USe3)2 (mp-12414) 0.7202 0.000 3
HfS3 (mp-9922) 0.0564 0.000 2
USe3 (mp-9429) 0.2362 0.018 2
ThSe3 (mp-1079673) 0.2286 0.000 2
ZrSe3 (mp-1683) 0.2584 0.000 2
TiS3 (mp-9920) 0.2142 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Zr_sv S
Final Energy/Atom
-6.4375 eV
Corrected Energy
-55.4804 eV
-55.4804 eV = -51.4997 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42073
  • 651463
  • 651485
Submitted by
User remarks:
  • Zirconium sulfide (1/3)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)